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tomivosertib , MAP kinase-interacting serine/threonine-protein kinase 1/2 inhibitor, CAS No.T614502, MAP kinase-interacting serine/threonine-protein kinase 1/2 inhibitor
Basic Description
Synonyms
(R)-Pulegone - 90% | 1849590-01-7 | UNII-U2H19X4WBV | 6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione | HY-100022 | Z2740419312 | 6'-((6-AMINOPYRIMIDIN-4-YL)AMINO)-8'-METHYL-2'HSPIRO(CYCLOHEXANE-1
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
MAP kinase-interacting serine/threonine-protein kinase 1/2 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Carboxylic acid amides
Direct Parent
2-heteroaryl carboxamides
Alternative Parents
Pyridinones Methylpyridines Aminopyrimidines and derivatives Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Amino acids and derivatives Secondary amines Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-heteroaryl carboxamide - Methylpyridine - Pyridinone - Aminopyrimidine - Aminopyridine - Imidolactam - Pyrimidine - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
INCHI
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
InChIKey
HKTBYUWLRDZAJK-UHFFFAOYSA-N
Smiles
Nc1ncnc(c1)Nc1cc(C)c2n(c1=O)C1(CCCCC1)NC2=O
Isomeric SMILES
CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC(=C4)N)CCCCC3
PubChem CID
118598754
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
340.400 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
340.165 Da
Monoisotopic Mass
340.165 Da
Topological Polar Surface Area
113.000 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
664.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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